| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_force_types.F | 45 ehrenfest, & component
111 ALLOCATE (qs_force(ikind)%ehrenfest(3, n))
233 IF (ASSOCIATED(qs_force(ikind)%ehrenfest)) THEN
234 DEALLOCATE (qs_force(ikind)%ehrenfest)
286 qs_force(ikind)%ehrenfest(:, :) = 0.0_dp
350 qs_force_out(ikind)%ehrenfest(:, :) = qs_force_out(ikind)%ehrenfest(:, :) + &
351 qs_force_in(ikind)%ehrenfest(:, :)
405 CALL mp_sum(qs_force(ikind)%ehrenfest, para_env%group)
427 qs_force(ikind)%ehrenfest(:, :) + &
603 qs_force(ikind)%ehrenfest(:, ia) + &
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| H A D | rt_propagation_forces.F | 172 force(i)%ehrenfest(:, :) = -force(i)%ehrenfest(:, :)
259 force(i)%ehrenfest(:, :) = -force(i)%ehrenfest(:, :)
311 force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
328 force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
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| H A D | input_restart_force_eval.F | 30 ehrenfest,&
108 (myid /= ehrenfest))
188 …IF (myid == ehrenfest) CALL section_vals_val_set(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATI…
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| H A D | input_cp2k_global.F | 38 do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, electronic_spectra_run, &
326 … vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run, negf_run/), &
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| H A D | qs_force.F | 567 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
646 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
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| H A D | input_cp2k_hfx.F | 22 do_potential_truncated, ehrenfest, gaussian, hfx_ri_do_2c_cholesky, hfx_ri_do_2c_diag, &
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| H A D | input_constants.F | 131 ehrenfest = 16, & variable
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_force_types.F | 45 ehrenfest, & component
107 ALLOCATE (qs_force(ikind)%ehrenfest(3, n))
229 IF (ASSOCIATED(qs_force(ikind)%ehrenfest)) THEN
230 DEALLOCATE (qs_force(ikind)%ehrenfest)
282 qs_force(ikind)%ehrenfest(:, :) = 0.0_dp
331 CALL mp_sum(qs_force(ikind)%ehrenfest, para_env%group)
353 qs_force(ikind)%ehrenfest(:, :) + &
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| H A D | rt_propagation_forces.F | 172 force(i)%ehrenfest(:, :) = -force(i)%ehrenfest(:, :)
259 force(i)%ehrenfest(:, :) = -force(i)%ehrenfest(:, :)
311 force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
328 force(ikind)%ehrenfest(i, kind_atom) = force(ikind)%ehrenfest(i, kind_atom) + &
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| H A D | input_restart_force_eval.F | 30 ehrenfest,&
109 (myid /= ehrenfest))
189 …IF (myid == ehrenfest) CALL section_vals_val_set(root_section, "FORCE_EVAL%DFT%REAL_TIME_PROPAGATI…
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| H A D | input_cp2k_global.F | 38 do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, electronic_spectra_run, &
326 … vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run, negf_run/), &
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| H A D | input_cp2k_hfx.F | 21 do_potential_truncated, ehrenfest, gaussian
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| H A D | qs_force.F | 561 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
640 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
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| H A D | input_constants.F | 131 ehrenfest = 16, & variable
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/tddft/ |
| H A D | test_ehrenfest_nacl.py | 4 from gpaw.tddft.ehrenfest import EhrenfestVelocityVerlet
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | md_run.F | 41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
229 IF (run_type_id == ehrenfest) CALL set_md_env(md_env, ehrenfest_md=.TRUE.)
514 IF (run_type_id == ehrenfest) THEN
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | md_run.F | 41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
229 IF (run_type_id == ehrenfest) CALL set_md_env(md_env, ehrenfest_md=.TRUE.)
514 IF (run_type_id == ehrenfest) THEN
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| /dports/math/giacxcas/giac-1.6.0/doc/fr/ |
| H A D | xcasex | 112 Aide/Exemples/proba/ehrenfest.xws
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
| H A D | rt_propagation_output.F | 45 USE input_constants, ONLY: ehrenfest,&
164 IF (run_type == ehrenfest) &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
| H A D | rt_propagation_output.F | 45 USE input_constants, ONLY: ehrenfest,&
164 IF (run_type == ehrenfest) &
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/start/ |
| H A D | cp2k_runs.F | 79 do_tamc, do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, &
357 CASE (ehrenfest)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/start/ |
| H A D | cp2k_runs.F | 81 do_tamc, do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, &
358 CASE (ehrenfest)
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| /dports/math/giacxcas/giac-1.6.0/examples/ |
| H A D | Makefile.am | 245 Exemples/proba/ehrenfest.xws \
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| H A D | Makefile.in | 546 Exemples/proba/ehrenfest.xws \
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| /dports/science/octopus/octopus-10.5/share/ |
| H A D | variables | 149 ehrenfest = 1
|